naphthalene-1-carbothioamide

C11H9NS — CID 3981658

IUPACnaphthalene-1-carbothioamide
SMILESNC(=S)c1cccc2ccccc12
InChIInChI=1S/C11H9NS/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H2,12,13)
InChIKeyDRCKUACWKCMOCB-UHFFFAOYSA-N
MW187.27 g/mol
LogP2.47
Rot. Bonds1

About naphthalene-1-carbothioamide

naphthalene-1-carbothioamide (PubChem CID 3981658) has the molecular formula C11H9NS and a molecular weight of 187.27 g/mol. Its IUPAC name is naphthalene-1-carbothioamide.

Molecular Properties

Compound Namenaphthalene-1-carbothioamide
PubChem CID3981658
Molecular FormulaC11H9NS
Molecular Weight187.27 g/mol
Exact Mass187.05
IUPAC Namenaphthalene-1-carbothioamide
SMILESNC(=S)c1cccc2ccccc12
InChIInChI=1S/C11H9NS/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H2,12,13)
InChIKeyDRCKUACWKCMOCB-UHFFFAOYSA-N
XLogP2.47
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.27
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(1-Naphthyl)ethylamine
CID 98089
1-Naphthalenemethanamine
CID 8355
3-Methylbenzenecarbothioamide
CID 736826
1-Naphthalenemethyl isothiocyanate
CID 140182
1-Naphthaleneethanamine
CID 20853
1-Naphthaleneethanethioamide
CID 3033873
9-Anthracenemethanamine
CID 11085034
1-(2-Naphthyl)methanamine
CID 137282
1-Naphthalenemethanamine, alpha-methyl-, (alphaS)-
CID 66325
(+)-1-(1-Naphthyl)ethylamine
CID 2724264
2,4-Dimethylbenzenecarbothioamide
CID 2517680
Naphthalen-1-ylmethanamine hydrochloride
CID 458436

Frequently Asked Questions

What is the IUPAC name of naphthalene-1-carbothioamide?
The IUPAC name of naphthalene-1-carbothioamide (CID 3981658) is naphthalene-1-carbothioamide.
What is the SMILES notation for naphthalene-1-carbothioamide?
The canonical SMILES for naphthalene-1-carbothioamide is NC(=S)c1cccc2ccccc12.
What is the InChIKey of naphthalene-1-carbothioamide?
The InChIKey is DRCKUACWKCMOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NS/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H2,12,13).
What are the key properties of naphthalene-1-carbothioamide?
naphthalene-1-carbothioamide has a molecular weight of 187.27 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalene-1-carbothioamide is sourced from PubChem (CID 3981658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).